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Showing NP-Card for 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside (NP0335627)

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Record Information
Version2.0
Created at2024-09-11 02:29:19 UTC
Updated at2024-09-11 02:29:19 UTC
NP-MRD IDNP0335627
Secondary Accession NumbersNone
Natural Product Identification
Common Name15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside
Description15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. Based on a literature review very few articles have been published on 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335627 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)


  Mrv2104 05262305012D          

 34 38  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -3.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -4.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -5.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -4.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -2.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
 22  5  1  0  0  0  0
 22  8  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24  7  1  0  0  0  0
 25 11  2  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30  8  1  0  0  0  0
 30 11  1  0  0  0  0
 31  9  1  0  0  0  0
 31 23  1  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  0  0  0  0
 33 13  1  0  0  0  0
 33 19  1  0  0  0  0
 34 18  1  0  0  0  0
 34 20  1  0  0  0  0
M  END
Download

3D MOL for NP0335627 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)

Download
3D SDF for NP0335627 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)

  Mrv2104 05262305012D          

 34 38  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -3.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -4.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -5.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -4.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -2.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
 22  5  1  0  0  0  0
 22  8  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24  7  1  0  0  0  0
 25 11  2  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30  8  1  0  0  0  0
 30 11  1  0  0  0  0
 31  9  1  0  0  0  0
 31 23  1  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  0  0  0  0
 33 13  1  0  0  0  0
 33 19  1  0  0  0  0
 34 18  1  0  0  0  0
 34 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O)C3O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1/C23H34O11/c1-10-4-5-22(8-30-11(2)25)13(6-10)33-19-17(29)18(21(22,3)23(19)9-31-23)34-20-16(28)15(27)14(26)12(7-24)32-20/h6,12-20,24,26-29H,4-5,7-9H2,1-3H3

> <INCHI_KEY>
HUIYHYRPRGTYKA-UHFFFAOYNA-N

> <FORMULA>
C23H34O11

> <MOLECULAR_WEIGHT>
486.514

> <EXACT_MASS>
486.210111915

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.72243394822587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10'-hydroxy-1',5'-dimethyl-11'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-yl)methyl acetate

> <JCHEM_LOGP>
-1.8349614506666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.894593782619191

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.156627413121205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835559523428

> <JCHEM_POLAR_SURFACE_AREA>
167.67

> <JCHEM_REFRACTIVITY>
112.36149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
10'-hydroxy-1',5'-dimethyl-11'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335627 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)
Download
PDB for NP0335627 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       8.045  -2.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.123   3.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.071   0.281   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.345  -0.574   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.901  -0.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.415  -3.074   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.003  -7.378   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.184   0.427   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.390   0.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.601  -2.092   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.640   3.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.458  -6.890   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.611  -7.911   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.072  -7.423   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.379  -5.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.223  -3.066   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.381  -2.363   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.227  -4.893   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.715  -1.018   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.933  -0.219   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.310  -8.886   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.627   4.238   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.303  -9.420   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.225  -8.444   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.840  -5.426   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.911  -4.108   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.171   1.610   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.955   1.321   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.766  -5.381   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.008  -1.737   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.534  -3.384   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   21                                                            
CONECT    4    5   10                                                       
CONECT    5    4   22                                                       
CONECT    6   10   13                                                       
CONECT    7   12   24                                                       
CONECT    8   22   30                                                       
CONECT    9   23   31                                                       
CONECT   10    1    4    6                                                  
CONECT   11    2   25   30                                                  
CONECT   12    7   14   32                                                  
CONECT   13    6   22   33                                                  
CONECT   14   12   15   26                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   20   28                                                  
CONECT   17   18   19   29                                                  
CONECT   18   17   21   34                                                  
CONECT   19   17   23   33                                                  
CONECT   20   16   32   34                                                  
CONECT   21    3   18   22   23                                             
CONECT   22    5    8   13   21                                             
CONECT   23    9   19   21   31                                             
CONECT   24    7                                                            
CONECT   25   11                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30    8   11                                                       
CONECT   31    9   23                                                       
CONECT   32   12   20                                                       
CONECT   33   13   19                                                       
CONECT   34   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

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3D PDB for NP0335627 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)
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SMILES for NP0335627 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O)C3O)C2(C)C11CO1
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INCHI for NP0335627 (15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside)
InChI=1/C23H34O11/c1-10-4-5-22(8-30-11(2)25)13(6-10)33-19-17(29)18(21(22,3)23(19)9-31-23)34-20-16(28)15(27)14(26)12(7-24)32-20/h6,12-20,24,26-29H,4-5,7-9H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC23H34O11
Average Mass486.5140 Da
Monoisotopic Mass486.21011 Da
IUPAC Name(10'-hydroxy-1',5'-dimethyl-11'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-yl)methyl acetate
Traditional Name10'-hydroxy-1',5'-dimethyl-11'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-2'-ylmethyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O)C3O)C2(C)C11CO1
InChI Identifier
InChI=1/C23H34O11/c1-10-4-5-22(8-30-11(2)25)13(6-10)33-19-17(29)18(21(22,3)23(19)9-31-23)34-20-16(28)15(27)14(26)12(7-24)32-20/h6,12-20,24,26-29H,4-5,7-9H2,1-3H3
InChI KeyHUIYHYRPRGTYKA-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentTrichothecenes  
Alternative Parents
Substituents
  • Trichothecene skeleton
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  • Hexose monosaccharide
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  • Glycosyl compound
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  • O-glycosyl compound
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  • Oxepane
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  • Monosaccharide
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  • Oxane
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  • Cyclic alcohol
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  • Carboxylic acid ester
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  • Secondary alcohol
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  • Carboxylic acid derivative
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  • Polyol
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  • Acetal
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  • Dialkyl ether
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  • Oxirane
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  • Ether
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  • Monocarboxylic acid or derivatives
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  • Oxacycle
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  • Organoheterocyclic compound
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  • Alcohol
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  • Organic oxygen compound
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  • Organic oxide
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  • Hydrocarbon derivative
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  • Carbonyl group
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  • Organooxygen compound
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  • Primary alcohol
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  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.8ChemAxon
pKa (Strongest Acidic)12.16ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area167.67 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity112.36 m³·mol⁻¹ChemAxon
Polarizability48.72 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available